CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194733 (107910)

Formula C₆HCl₂FN₂

MW 190.99

InChIKey DEDKKOOGYIMMBC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 2.39918

PSA 36.68

MR 38.93

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.56771

PM7_Total_Energy_ev -2120.96405

PM7_Electronic_Energy_ev -8692.52798

PM7_Dipole_Debye 2.29103

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.734

PM7_LUMO_Energy_ev -2.106

PM7_COSMO_Area_square_ang 183.82

PM7_COSMO_Volue_cubic_ang 182.67

PM7_Electron_Affinity_ev 2.106

PM7_Ionization_Energy_ev 10.734

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -6.42

PM7_Electronigativity_ev 6.42

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 4.777051460361613

OPENEYE_Name 2,6-dichloro-5-fluoro-pyridine-3-carbonitrile

SMILES C(#N)c1cc(c(nc1Cl)Cl)F

Canonical_SMILES N#Cc1cc(F)c(nc1Cl)Cl

InChI 1/C6HCl2FN2/c7-5-3(2-10)1-4(9)6(8)11-5/h1H

InChI_3D 1S/C6HCl2FN2/c7-5-3(2-10)1-4(9)6(8)11-5/h1H

AuxInfo 1/0/N:2,1,3,4,5,6,10,11,9,7,8/rA:12nCCCCCCNNFClClH/rB:;s1d2;s2;s3;d4;t1;d5s6;s4;s5;s6;s2;/rC:-1.7328,-.0038,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5981,-.505,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,-.5,0;

Duplicates ChEBI194733

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194733.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194733.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194733.sdf

Formula	C₆HCl₂FN₂
MW	190.99
InChIKey	DEDKKOOGYIMMBC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	2.39918
PSA	36.68
MR	38.93
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.56771
PM7_Total_Energy_ev	-2120.96405
PM7_Electronic_Energy_ev	-8692.52798
PM7_Dipole_Debye	2.29103
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.734
PM7_LUMO_Energy_ev	-2.106
PM7_COSMO_Area_square_ang	183.82
PM7_COSMO_Volue_cubic_ang	182.67
PM7_Electron_Affinity_ev	2.106
PM7_Ionization_Energy_ev	10.734
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-6.42
PM7_Electronigativity_ev	6.42
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	4.777051460361613
OPENEYE_Name	2,6-dichloro-5-fluoro-pyridine-3-carbonitrile
SMILES	C(#N)c1cc(c(nc1Cl)Cl)F
Canonical_SMILES	N#Cc1cc(F)c(nc1Cl)Cl
InChI	1/C6HCl2FN2/c7-5-3(2-10)1-4(9)6(8)11-5/h1H
InChI_3D	1S/C6HCl2FN2/c7-5-3(2-10)1-4(9)6(8)11-5/h1H
AuxInfo	1/0/N:2,1,3,4,5,6,10,11,9,7,8/rA:12nCCCCCCNNFClClH/rB:;s1d2;s2;s3;d4;t1;d5s6;s4;s5;s6;s2;/rC:-1.7328,-.0038,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5981,-.505,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,-.5,0;
Duplicates	ChEBI194733
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194733.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194733.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194733.sdf